2-[6-amino-5-[8-(2-fluoro-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol

C21H21FN6O — CID 137029540

IUPAC2-[6-amino-5-[8-(2-fluoro-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
SMILESNc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1ccnc(F)c1
InChIInChI=1S/C21H21FN6O/c22-20-9-13(7-8-24-20)28-14-5-6-15(28)12-27(11-14)18-10-17(25-26-21(18)23)16-3-1-2-4-19(16)29/h1-4,7-10,14-15,29H,5-6,11-12H2,(H2,23,26)
InChIKeyOAIVMVFTRBSYKO-UHFFFAOYSA-N
MW392.44 g/mol
LogP2.82
Rot. Bonds3

About 2-[6-amino-5-[8-(2-fluoro-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol

2-[6-amino-5-[8-(2-fluoro-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol (PubChem CID 137029540) has the molecular formula C21H21FN6O and a molecular weight of 392.44 g/mol. Its IUPAC name is 2-[6-amino-5-[8-(2-fluoro-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol.

Molecular Properties

Compound Name2-[6-amino-5-[8-(2-fluoro-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
PubChem CID137029540
Molecular FormulaC21H21FN6O
Molecular Weight392.44 g/mol
Exact Mass392.18
IUPAC Name2-[6-amino-5-[8-(2-fluoro-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
SMILESNc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1ccnc(F)c1
InChIInChI=1S/C21H21FN6O/c22-20-9-13(7-8-24-20)28-14-5-6-15(28)12-27(11-14)18-10-17(25-26-21(18)23)16-3-1-2-4-19(16)29/h1-4,7-10,14-15,29H,5-6,11-12H2,(H2,23,26)
InChIKeyOAIVMVFTRBSYKO-UHFFFAOYSA-N
XLogP2.82
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-[6-amino-5-[8-(2-fluoro-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol with MolForge

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Related Compounds

US10308614, Example 75
CID 137029374
US10308614, Example 76
CID 137029391
US10308614, Example 27
CID 137029453
US10308614, Example 51
CID 137277875
2-(6-Amino-5-(4-(pyridin-
CID 137029368
US10308614, Example 74
CID 137029377
US10308614, Example 37
CID 137029387
US10308614, Example 72
CID 137029400
US10308614, Example 43
CID 137029407
US10308614, Example 107
CID 137029420
US10308614, Example 12
CID 137029434
US10308614, Example 17
CID 137029439

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-[8-(2-fluoro-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?
The IUPAC name of 2-[6-amino-5-[8-(2-fluoro-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol (CID 137029540) is 2-[6-amino-5-[8-(2-fluoro-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol.
What is the SMILES notation for 2-[6-amino-5-[8-(2-fluoro-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?
The canonical SMILES for 2-[6-amino-5-[8-(2-fluoro-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol is Nc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1ccnc(F)c1.
What is the InChIKey of 2-[6-amino-5-[8-(2-fluoro-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?
The InChIKey is OAIVMVFTRBSYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O/c22-20-9-13(7-8-24-20)28-14-5-6-15(28)12-27(11-14)18-10-17(25-26-21(18)23)16-3-1-2-4-19(16)29/h1-4,7-10,14-15,29H,5-6,11-12H2,(H2,23,26).
What are the key properties of 2-[6-amino-5-[8-(2-fluoro-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?
2-[6-amino-5-[8-(2-fluoro-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol has a molecular weight of 392.44 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-5-[8-(2-fluoro-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol is sourced from PubChem (CID 137029540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).